4261
  -OEChem-04242409033D

 48 50  0     0  0  0  0  0  0999 V2000
    4.1752   -0.5800    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.5495   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.1359    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.2294    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    0.1645    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    2.4606    1.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    2.9031   -1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -2.5839    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -3.1531    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.5325   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -1.8614    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.7864   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -1.3338    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -2.2587   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.9806   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    0.8994    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    2.0168    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425    0.4700   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.3006    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.4279    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027    2.7239    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    1.1200    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    1.1772   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    2.3042   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    0.6499    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    2.2344   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.3112   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798    2.4227   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -3.4236    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -4.0708   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.7095    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -3.3481   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.8101    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -2.4202   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.2555   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.5608    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -0.3874   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.1513    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.0326    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6567    3.6041    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1399    0.8516   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4591    2.8548   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -0.2260    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.9636    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    3.2794    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    2.6412   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221    0.9670   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758    2.9736   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4261

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
234
184
300
59
93
333
36
319
235
130
403
343
57
149
142
280
314
80
103
228
387
363
352
351
334
91
89
109
241
374
404
259
209
433
27
301
195
190
40
173
365
395
34
281
384
117
303
46
87
108
264
5
276
335
54
176
289
293
15
358
137
164
398
62
250
123
110
113
422
377
148
399
95
44
414
360
249
431
23
214
349
169
364
295
345
112
270
239
185
321
415
248
88
311
97
350
240
262
212
49
430
408
14
346
39
225
263
288
313
51
327
283
298
425
401
211
122
421
252
19
229
420
200
406
410
194
177
383
308
56
223
309
362
171
245
61
152
325
140
306
354
312
33
134
64
326
138
99
419
178
409
25
107
268
429
188
265
124
144
369
24
359
423
118
357
70
198
79
202
424
247
189
50
302
426
322
330
329
47
186
307
254
133
131
155
331
416
332
344
317
217
394
153
210
26
104
411
402
258
405
127
43
318
141
274
337
413
69
407
90
151
428
30
260
92
222
266
174
52
287
267
417
4
233
41
341
136
275
242
159
172
376
191
163
154
208
192
273
432
418
8
20
160
63
73
320
120
75
347
66
22
255
286
60
165
412
29
292
183
146
272
342
18
316
114
9
224
32
16
371
98
310
182
101
253
129
230
434
261
121
162
7
68
201
236
299
85
168
204
368
187
304
290
21
340
355
3
338
391
180
125
119
196
336
328
348
220
243
361
28
37
393
305
392
227
390
356
6
48
139
400
205
86
199
74
380
78
244
279
271
257
147
175
84
45
238
67
397
381
385
379
42
2
157
94
76
11
427
339
158
167
315
58
353
17
96
150
145
111
291
156
38
213
278
294
246
284
105
31
207
226
206
116
367
366
71
323
82
296
83
221
55
10
370
197
203
232
215
53
388
143
375
324
35
106
282
396
102
219
166
135
269
218
373
237
372
181
193
132
128
386
115
65
389
13
216
81
378
382
170
277
256
297
179
12
285
161
100
72
251
231
77
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.43
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.54
16 0.12
17 0.1
18 -0.15
19 0.78
2 -0.57
20 0.42
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 -0.15
28 0.16
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.37
37 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
5 -0.55
6 -0.9
7 -0.62
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
6 16 17 18 21 23 24 rings
6 7 22 25 26 27 28 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000010A500000001

> <PUBCHEM_MMFF94_ENERGY>
88.6239

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 18335407007113177268
11273773 42 18411696595614518399
1200032 147 18260547818997977954
12013929 112 18341346518119305422
12895837 130 18412262861388427447
13248334 5 18121216481166248122
14150022 121 17824272707381583099
14251764 75 18333449859213949178
14394314 77 18261394472299380917
14428016 204 18040156218751463365
14617042 71 18338238159935185441
14664723 55 18411145748932080860
14840074 17 18259981574098018269
14931854 50 17704356558898720704
15064981 113 17417549003003144764
15064981 194 18045226183037496870
15198563 99 17628615747407020359
15510800 12 11527655401762126372
15685185 35 18335705000090548141
15840311 113 18335423405297378143
16120349 67 18342464763677176194
16992752 21 18129089195681007455
17899979 129 18340773650480216102
190975 80 8862941668021826854
19438510 23 18186521029477804818
2026 5 10375867472860548797
20691028 202 18262517134596888644
21298829 104 18408886247862251812
21307412 95 13758067532939655799
21585482 111 18189332381673261197
23569943 247 9871745806967814053
270888 7 18408040732305637034
2748736 6 18409443700420817328
2838139 119 18200590414779596910
397830 11 17968386680197874379
4058900 60 18408885135708828570
4169191 19 18335414639554398797
4258327 124 18412260632637841867
4366758 26 18409455777659020156
445580 204 18342175579228524240
508180 173 17988923426741735824
54583773 228 18412254044685570061
5718773 13 10159700192192889998
57634706 229 17968950807019696834
57724786 102 18260540113927252114
5911458 16 18409167718580937628
59682541 52 16774083947520254086
6673363 416 18126286586825746159
7970288 3 9295298231106556452
9689198 14 18260553324660689282

> <PUBCHEM_SHAPE_MULTIPOLES>
538.69
25
4.07
1.4
14.39
0.32
-0.12
-30.99
4.79
0.17
0.36
0.07
0.04
-3.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1160.56

> <PUBCHEM_SHAPE_VOLUME>
293

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
